1-(3-chloro-4-methoxyphenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 665344
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1noc(c1)C)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C17H18ClN3O4/c1-10-5-12(20-25-10)8-19-17(23)11-6-16(22)21(9-11)13-3-4-15(24-2)14(18)7-13/h3-5,7,11H,6,8-9H2,1-2H3,(H,19,23)
• InChIKey: AXDCRNYRSJJUOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-[(5-methyl-3-isoxazolyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.566415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91383445
• LogD (pH = 7.4): 0.91383314
• Log P: 0.91383576
• 摩尔折射率: 91.6871 cm^3
• 极化性: 34.918755 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.34
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5